8262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 7 10 5 6 7 11 8 9 14 15 16 17 18 19 12 20 21 13 22 23 24 25 26 27 28 29 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 5.4641 3.732 4.9641 5.9641 3.232 4.232 4.5981 4.0981 5.0981 6.3301 2.866 7.1962 2 4.635 3.7881 3.5611 4.5611 5.4081 5.635 6.7287 5.9316 2.4675 3.2646 6.8862 7.7331 7.5062 2.31 1.4631 1.69 0.5 -0.5 1.366 -0.366 0.366 -1.366 0 0.866 -0.866 1 -1 0.5 -0.5 1.176 1.403 0.556 -1.176 -1.403 -0.556 1.475 1.475 -1.475 -1.475 -0.0369 0.19 1.0369 0.0369 -0.19 -1.0369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 314 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E060380060000000000000000000000000000000000000000000000000000000000000180400000000080084400082000000000A0000000000704001000000100000000000000000000000000000000000002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(ethylsulfonyl)propane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(ethylsulfonyl)propane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(ethylsulfonyl)propane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(ethylsulfonyl)propane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(ethylsulfonyl)propane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-diesylpropane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H16O4S2/c1-5-12(8,9)7(3,4)13(10,11)6-2/h5-6H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CESKLHVYGRFMFP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.04900133 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H16O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCS(=O)(=O)C(C)(C)S(=O)(=O)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCS(=O)(=O)C(C)(C)S(=O)(=O)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.04900133 13 0 0 0 0 0 0 0 1 -1